CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191227 (105067)

Formula C₁₀H₁₇NO

MW 167.25

InChIKey DWGVYBRKKSJLNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.5758

PSA 20.31

MR 49.441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.06376

PM7_Total_Energy_ev -1939.01184

PM7_Electronic_Energy_ev -11948.98722

PM7_Dipole_Debye 4.30143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev 1.475

PM7_COSMO_Area_square_ang 209.81

PM7_COSMO_Volue_cubic_ang 227.61

PM7_Electron_Affinity_ev -1.475

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 10.677

PM7_Global_Hardness_ev 5.3385

PM7_Global_Softness_ev 0.18731853516905497

PM7_Chemical_Potential_ev -3.8635

PM7_Electronigativity_ev 3.8635

PM7_Back_Donation_Energy_ev -1.334625

PM7_Electrophilicity_ev 1.3980174440385875

OPENEYE_Name ~{N}-cyclobutyl-~{N}-cyclopentyl-formamide

SMILES C(=O)N(C1CCCC1)C2CCC2

Canonical_SMILES O=CN(C1CCC1)C1CCCC1

InChI 1/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2

InChI_3D 1S/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2

AuxInfo 1/0/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(1,2)(4,5)(6,7)/rA:29nCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s4;s4;s5s6;s7s8;s1s9s10;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:-3.0122,-.7533,0;;.3117,.9519,0;-5.7191,1.0503,0;-1.0014,0,0;-.5007,1.5426,0;-4.9105,.462,0;-5.1308,1.8589,0;-1.3079,.9519,0;-4.3222,1.2706,0;-2.9071,.2411,0;-3.926,-1.1595,0;-2.6079,-1.0475,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-6.1234,1.3444,0;-6.0133,.6459,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-5.2046,.0577,0;-4.5062,.1678,0;-4.8367,2.2632,0;-5.5352,2.1531,0;-1.5585,1.3846,0;-4.028,1.675,0;

Duplicates ChEBI191227

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191227.sdf

Formula	C₁₀H₁₇NO
MW	167.25
InChIKey	DWGVYBRKKSJLNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.5758
PSA	20.31
MR	49.441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.06376
PM7_Total_Energy_ev	-1939.01184
PM7_Electronic_Energy_ev	-11948.98722
PM7_Dipole_Debye	4.30143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	1.475
PM7_COSMO_Area_square_ang	209.81
PM7_COSMO_Volue_cubic_ang	227.61
PM7_Electron_Affinity_ev	-1.475
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	10.677
PM7_Global_Hardness_ev	5.3385
PM7_Global_Softness_ev	0.18731853516905497
PM7_Chemical_Potential_ev	-3.8635
PM7_Electronigativity_ev	3.8635
PM7_Back_Donation_Energy_ev	-1.334625
PM7_Electrophilicity_ev	1.3980174440385875
OPENEYE_Name	~{N}-cyclobutyl-~{N}-cyclopentyl-formamide
SMILES	C(=O)N(C1CCCC1)C2CCC2
Canonical_SMILES	O=CN(C1CCC1)C1CCCC1
InChI	1/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2
InChI_3D	1S/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2
AuxInfo	1/0/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(1,2)(4,5)(6,7)/rA:29nCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s4;s4;s5s6;s7s8;s1s9s10;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:-3.0122,-.7533,0;;.3117,.9519,0;-5.7191,1.0503,0;-1.0014,0,0;-.5007,1.5426,0;-4.9105,.462,0;-5.1308,1.8589,0;-1.3079,.9519,0;-4.3222,1.2706,0;-2.9071,.2411,0;-3.926,-1.1595,0;-2.6079,-1.0475,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-6.1234,1.3444,0;-6.0133,.6459,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-5.2046,.0577,0;-4.5062,.1678,0;-4.8367,2.2632,0;-5.5352,2.1531,0;-1.5585,1.3846,0;-4.028,1.675,0;
Duplicates	ChEBI191227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191227.sdf